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S6R

S6R
Name:	1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid
Formula:	C34 H31 Cl N2 O5
SMILES:	OC(=O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3)NC(=O)Cc4ccc(OCc5ccccc5)cc4
InChi:	InChI=1S/C34H31ClN2O5/c35-29-8-4-7-28(22-29)26-11-13-27(14-12-26)32(39)37-19-17-34(18-20-37,33(40)41)36-31(38)21-24-9-15-30(16-10-24)42-23-25-5-2-1-3-6-25/h1-16,22H,17-21,23H2,(H,36,38)(H,40,41)
Definition date:	2023-04-11
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid

XGK

XGK
Name:	(E)-4-(4-hydroxystyryl)benzoic acid
Formula:	C15 H12 O3
SMILES:	OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
Synonyms:	4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Definition date:	2023-11-01
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(~{E})-2-(4-hydroxyphenyl)ethenyl]benzoic acid

ZKE

ZKE
Name:	Mevaldyl-Coenzyme A
Formula:	C27 H46 N7 O20 P3 S
SMILES:	O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:	InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
Synonyms:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
Definition date:	2023-06-27
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)

XGQ

XGQ
Name:	(Z)-4-(4-hydroxystyryl)benzoic acid
Formula:	C15 H12 O3
SMILES:	OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
Synonyms:	4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Definition date:	2023-11-01
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid

XZK

XZK
Name:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
Formula:	C14 H10 Cl N3 O4
SMILES:	O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
Definition date:	2022-12-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide

XII

XII
Name:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
Formula:	C6 H12 O5
SMILES:	OC(=O)CC(O)(C)CC(O)O
InChi:	InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
Definition date:	2023-06-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid

X1W

X1W
Name:	N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C27 H32 N6 O
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12
InChi:	InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
Definition date:	2023-05-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

XIJ

XIJ
Name:	4-(4-aminophenethyl)benzoic acid
Formula:	C15 H15 N O2
SMILES:	Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1
InChi:	InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethyl]benzoic acid

XIP

XIP
Name:	4-(4-aminostyryl)benzoic acid
Formula:	C15 H13 N O2
SMILES:	Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O
InChi:	InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethenyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethenyl]benzoic acid

XIT

XIT
Name:	4-(4-hydroxyphenethyl)benzoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)
Synonyms:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid

X2H

X2H
Name:	~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C22 H32 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChi:	InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

U6R

U6R
Name:	3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
Formula:	C16 H15 N3 O2
SMILES:	COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23
InChi:	InChI=1S/C16H15N3O2/c1-21-12-6-4-11(5-7-12)16-14-13(8-9-19(16)20)17-18-15(14)10-2-3-10/h4-10,20H,2-3H2,1H3
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine

U74

U74
Name:	3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
Formula:	C16 H15 N3 O
SMILES:	COc1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23
InChi:	InChI=1S/C16H15N3O/c1-20-12-6-4-10(5-7-12)15-14-13(8-9-17-15)18-19-16(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,18,19)
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine

U7X

U7X
Name:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:	C24 H19 F2 N5 O2
SMILES:	Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6
InChi:	InChI=1S/C24H19F2N5O2/c1-30-12-15-10-14(4-9-19(15)29-30)18-11-20-22(21(28-27-20)13-2-3-13)31(23(18)32)16-5-7-17(8-6-16)33-24(25)26/h4-13,24H,2-3H2,1H3,(H,27,28)
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

U8E

U8E
Name:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:	C23 H19 F2 N3 O3
SMILES:	COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
InChi:	InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

U8R

U8R
Name:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:	C16 H13 F2 N3 O2
SMILES:	FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23
InChi:	InChI=1S/C16H13F2N3O2/c17-16(18)23-11-5-3-10(4-6-11)21-13(22)8-7-12-15(21)14(20-19-12)9-1-2-9/h3-9,16H,1-2H2,(H,19,20)
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one

U96

U96
Name:	3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:	C23 H20 N6 O
SMILES:	Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6
InChi:	InChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26)
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

A1D5N

A1D5N
Name:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
Formula:	C25 H33 N3 O3 S
SMILES:	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
InChi:	InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1
Synonyms:	CMF019
Definition date:	2024-01-24
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid

A1H4E

A1H4E
Name:	4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Formula:	C16 H22 F3 N3 O2
SMILES:	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:	InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
Definition date:	2024-02-13
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one

A1H4R

A1H4R
Name:	3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
Formula:	C16 H15 Cl2 N3
SMILES:	NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:	InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine

A1H4S

A1H4S
Name:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
Formula:	C19 H20 Cl2 N4
SMILES:	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
InChi:	InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine

A1H4T

A1H4T
Name:	(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Formula:	C20 H20 Cl2 N4
SMILES:	N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
InChi:	InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine

A1ADP

A1ADP
Name:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
Formula:	C23 H27 N5 O8 S
SMILES:	OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
InChi:	InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1
Definition date:	2024-01-24
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid

A1AFY

A1AFY
Name:	(R)-mevaldehyde
Formula:	C6 H10 O4
SMILES:	CC(O)(CC=O)CC(O)=O
InChi:	InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1
Synonyms:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
Definition date:	2024-02-26
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid

OH9

OH9
Name:	beta-methyl-adenosine diphosphate
Formula:	C11 H17 N5 O10 P2
SMILES:	CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C11H17N5O10P2/c1-23-27(19,20)26-28(21,22)24-2-5-7(17)8(18)11(25-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H,21,22)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Synonyms:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate
Definition date:	2022-09-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate

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