Depositor: MMDB
External ID: 15592.3

Molecular Weight	1002.12138 [g/mol]
Molecular Formula	C37H67N11O17S2+2
XLogP3-AA	-12.3
H-Bond Donor	17
H-Bond Acceptor	17
Rotatable Bond Count	34
Tautomer Count	512
Exact Mass	1001.415781
MonoIsotopic Mass	1001.415781
Topological Polar Surface Area	487
Heavy Atom Count	67
Formal Charge	2
Complexity	1720
Isotope Atom Count	0
Defined Atom StereoCenter Count	11
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(5S)-6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S,3R)-1,
3-dihydroxy-1-oxobutan-2-yl]amino]-1,
5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-
oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-
methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-
sulfanylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-6-oxohexyl]
azanium
Canonical SMILES: CC(C(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCC[NH3+]
)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCSC)[NH3+])O
Isomeric SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=
O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC
(=O)[C@H](CO)NC(=O)[C@H](CCSC)[NH3+])O
InChI: InChI=1S/C37H65N11O17S2/c1-16(51)27(36(63)42-20(7-8-25(40)53)31(58)48-28
(17(2)52)37(64)65)47-34(61)23(14-50)45-30(57)19(6-4-5-10-38)41-32(59)21
(12-26(54)55)43-35(62)24(15-66)46-33(60)22(13-49)44-29(56)18(39)9-11-67-
3/h16-24,27-28,49-52,66H,4-15,38-39H2,1-3H3,(H2,40,53)(H,41,59)(H,42,
63)(H,43,62)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,54,55)(H,64,
65)/p+2/t16-,17-,18+,19+,20+,21+,22+,23+,24+,27+,28+/m1/s1
InChIKey: ICJPJODPEODRGQ-UEXMYCEGSA-P

SID 838908   
CID 445541   
Related Substances:

Similar Substances: 168 Links

PDB Accession Code 1F95
Solution Structure Of Dynein Light Chain 8 (Dlc8) And Bim Peptide Complex
Contractile ProteinAPOPTOSIS
Solution Structure Of Dynein Light Chain 8 (Dlc8) And Bim Peptide Complex Dynein, Light Chain, Dlc8, Bim Mol_id: 1; Molecule: Dynein; Chain: A, B; Fragment: 8kda Light Chain; Synonym: Protein Inhibitor Of Neuronal Nitric Oxide Synthase, Dlc8; Engineered: Yes; Mol_id: 2; Molecule: Bcl2-Like 11 (Apoptosis Facilitator); Chain: C, D; Fragment: Dlc8 Binding Region; Engineered: Yes