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Summary Geometry Related PDB entries

H67

Summary

Name:	2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
Formula:	C30 H32 N4 O3
Formal charge:	0
Formula weight:	496.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[5-(3-phenylphenyl)-4-[(1~{S})-1-(2-piperidin-1-ylethoxy)ethyl]pyrazol-1-yl]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c(c2cc(c1ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OCCN5CCCCC5
InChI	InChI	1.03	InChI=1S/C30H32N4O3/c1-22(37-18-17-33-15-6-3-7-16-33)27-21-32-34(28-20-26(30(35)36)13-14-31-28)29(27)25-12-8-11-24(19-25)23-9-4-2-5-10-23/h2,4-5,8-14,19-22H,3,6-7,15-18H2,1H3,(H,35,36)/t22-/m0/s1
InChIKey	InChI	1.03	LYCMOOQJGJJWEY-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
SMILES	CACTVS	3.385	C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5
SMILES	OpenEye OEToolkits	2.0.6	CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5

219140

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