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Summary Geometry Related PDB entries

A53

Summary

Name:	5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
Formula:	C29 H25 N5 O2
Formal charge:	0
Formula weight:	475.541 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	1.5.0	(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C(=C\c1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
SMILES_CANONICAL	CACTVS	3.341	N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
SMILES	CACTVS	3.341	N[CH](COc1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6ccc[nH]6)/C(=O)N5)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N
InChI	InChI	1.03	InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1
InChIKey	InChI	1.03	DQMKXCKXZQEVJU-VHLXNKDGSA-N

223532

건을2024-08-07부터공개중

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