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Summary Geometry Related PDB entries

351

Summary

Name:	1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
Formula:	C33 H27 N5 O2
Formal charge:	0
Formula weight:	525.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
OpenEye OEToolkits	1.5.0	1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
SMILES_CANONICAL	CACTVS	3.341	NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
SMILES	CACTVS	3.341	NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN
InChI	InChI	1.03	InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
InChIKey	InChI	1.03	KSTUYVHCHCYOAB-UHFFFAOYSA-N

222415

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