C1B Ligand Summary Page - RCSB PDB

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229,183 Structures from the PDB 1,068,577 Computed Structure Models (CSM)

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Data API C1B

(2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID

Created:	2005-10-14
Last modified:	2011-06-04

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1 entries where C1B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	24

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
Systematic Name (OpenEye OEToolkits)	(2R)-2-[3-[5-[(aminocarbonylamino)methyl]-2-hydroxy-phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-phenyl]butanedioic acid
Formula	C26 H24 N6 O7
Molecular Weight	532.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(C(=O)O)c4cc(c2nc1ccc(cc1n2)C(=[N@H])N)c(O)c(c3cc(ccc3O)CNC(=O)N)c4
SMILES	CACTVS	3.341	NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[CH](CC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)C(CC(=O)O)C(=O)O)N
Canonical SMILES	CACTVS	3.341	NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)[C@@H](CC(=O)O)C(=O)O)\N
InChI	InChI	1.03	InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)/t14-/m1/s1
InChIKey	InChI	1.03	JCBJULMYEXYZRC-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	135431465

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