Chemie Search results for query - 日本蛋白质结构数据库

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 7553 results BIRD

A1EG2

A1EG2
Name:	3-[2,3-bis(oxidanyl)phenyl]propanoic acid
Formula:	C9 H10 O4
SMILES:	OC(=O)CCc1cccc(O)c1O
InChi:	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
Definition date:	2024-12-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	3-[2,3-bis(oxidanyl)phenyl]propanoic acid

ZVA

ZVA
Name:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C21 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C)n1ncc2cc(cnc21)C#N
InChi:	InChI=1S/C21H24FN7O2/c1-12(2)28-16-6-18(29-19-14(9-27-29)5-13(7-23)8-25-19)24-10-15(16)20(30)26-11-17(22)21(3,4)31/h5-6,8-10,12,17,31H,11H2,1-4H3,(H,24,28)(H,26,30)/t17-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVD

ZVD
Name:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C18 H24 F2 N6 O2
SMILES:	Fc1cncnc1Nc1cc(NC(C)C)c(cn1)C(=O)NCC(F)C(C)(C)O
InChi:	InChI=1S/C18H24F2N6O2/c1-10(2)25-13-5-15(26-16-12(19)7-21-9-24-16)22-6-11(13)17(27)23-8-14(20)18(3,4)28/h5-7,9-10,14,28H,8H2,1-4H3,(H,23,27)(H2,21,22,24,25,26)/t14-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVG

ZVG
Name:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C19 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(cn2)C#N)cc1NC(C)C
InChi:	InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

A1ATU

A1ATU
Name:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide
Formula:	C16 H20 N4 O3 S
SMILES:	O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(C)ccc1
InChi:	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
Definition date:	2024-05-31
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide

A1A2Z

A1A2Z
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
Formula:	C19 H22 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(C)c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O
InChi:	InChI=1S/C19H22N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-8,17,21-23H,6,9-10H2,1H3,(H,24,25)(H2,26,27,28)/t17-/m0/s1
Definition date:	2024-08-21
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan

VUC

VUC
Name:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Formula:	C13 H18 Cl2 N2 O2
SMILES:	N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
InChi:	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Synonyms:	melphalan
Definition date:	2023-08-18
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

MCO

MCO
Name:	1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
Formula:	C9 H15 N O3 S
SMILES:	OC(=O)C1CCCN1C(=O)C(C)CS
InChi:	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
Definition date:	2001-08-28
Last modified:	2025-02-06
Identifier:	1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline

A1IUK

A1IUK
Name:	1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C23 H19 F4 N7 O
SMILES:	CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C
InChi:	InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3
Definition date:	2024-11-20
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

A1IWW

A1IWW
Name:	2-methyl-~{N}'-oxidanyl-propanimidamide
Formula:	C4 H10 N2 O
SMILES:	CC(C)C(N)=NO
InChi:	InChI=1S/C4H10N2O/c1-3(2)4(5)6-7/h3,7H,1-2H3,(H2,5,6)
Definition date:	2024-12-19
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	2-methyl-~{N}'-oxidanyl-propanimidamide

A1H3P

A1H3P
Name:	(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
Formula:	C13 H15 F O3
SMILES:	CCc1ccc(OC[CH](F)CO)c2occc12
InChi:	InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m0/s1
Definition date:	2024-02-05
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol

A1H3Q

A1H3Q
Name:	(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
Formula:	C13 H15 F O3
SMILES:	CCc1ccc(OC[CH](F)CO)c2occc12
InChi:	InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m1/s1
Definition date:	2024-02-05
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol

A1LYE

A1LYE
Name:	(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
Formula:	C11 H16 N4 O2
SMILES:	CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O
InChi:	InChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1
Definition date:	2024-02-16
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione

A1LYF

A1LYF
Name:	(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
Formula:	C11 H14 N4 O2
SMILES:	CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2
InChi:	InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1
Definition date:	2024-02-16
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione

A1ASY

A1ASY
Name:	N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
Formula:	C23 H30 N6
SMILES:	CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
InChi:	InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
Definition date:	2024-05-21
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

PTR

PTR
Name:	O-PHOSPHOTYROSINE
Formula:	C9 H12 N O6 P
SMILES:	O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O
InChi:	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
Synonyms:	PHOSPHONOTYROSINE
Definition date:	1999-07-08
Last modified:	2025-01-30
Identifier:	O-phosphono-L-tyrosine

A1H9E

A1H9E
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C24 H34 F N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC(=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O)F
InChi:	InChI=1S/C24H34FN5O7/c1-24(2,3)37-23(36)29-16-10-14(25)11-30(22(16)35)17(8-12-4-5-12)21(34)28-15(18(31)19(26)32)9-13-6-7-27-20(13)33/h10-13,15,17-18,31H,4-9H2,1-3H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)/t13-,15+,17-,18-/m0/s1
Definition date:	2024-04-24
Last modified:	2025-01-24
Release date:	2025-01-29
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate

A1H9Y

A1H9Y
Name:	(2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
Formula:	C24 H35 N5 O6
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O
InChi:	InChI=1S/C24H35N5O6/c1-13(2)20(31)27-16-5-4-10-29(24(16)35)18(11-14-6-7-14)22(33)28-17(19(30)23(34)25-3)12-15-8-9-26-21(15)32/h4-5,10,13-15,17-19,30H,6-9,11-12H2,1-3H3,(H,25,34)(H,26,32)(H,27,31)(H,28,33)/t15-,17+,18-,19+/m0/s1
Definition date:	2024-04-29
Last modified:	2025-01-24
Release date:	2025-01-29
Identifier:	(2~{R},3~{R})-3-[[(2~{S})-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide

A1H9Z

A1H9Z
Name:	tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C25 H36 F N5 O7
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O
InChi:	InChI=1S/C25H36FN5O7/c1-25(2,3)38-24(37)30-17-11-15(26)12-31(23(17)36)18(9-13-5-6-13)21(34)29-16(19(32)22(35)27-4)10-14-7-8-28-20(14)33/h11-14,16,18-19,32H,5-10H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,30,37)/t14-,16-,18-,19+/m0/s1
Definition date:	2024-04-29
Last modified:	2025-01-24
Release date:	2025-01-29
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate

A1A4Y

A1A4Y
Name:	3-(methanesulfonyl)propan-1-amine
Formula:	C4 H11 N O2 S
SMILES:	NCCCS(C)(=O)=O
InChi:	InChI=1S/C4H11NO2S/c1-8(6,7)4-2-3-5/h2-5H2,1H3
Definition date:	2024-09-05
Last modified:	2025-01-24
Release date:	2025-01-29
Identifier:	3-(methanesulfonyl)propan-1-amine

A1IJY

A1IJY
Name:	(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Formula:	C22 H27 N3 O8
SMILES:	C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[CH]3C(O)=O
InChi:	InChI=1S/C22H27N3O8/c1-12(18(26)25-11-3-5-16(25)21(30)31)23-17(22(32)33)15-4-2-10-24(15)19(27)13-6-8-14(9-7-13)20(28)29/h6-9,12,15-17,23H,2-5,10-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t12-,15-,16-,17-/m0/s1
Definition date:	2024-08-03
Last modified:	2025-01-17
Release date:	2025-01-22
Identifier:	(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

A1IJZ

A1IJZ
Name:	(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Formula:	C23 H32 N4 O6
SMILES:	C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[CH]3C(O)=O
InChi:	InChI=1S/C23H32N4O6/c1-14(20(28)27-12-6-10-18(27)22(30)31)25-19(23(32)33)17-9-5-11-26(17)21(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,25H,5-6,9-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16-,17-,18-,19-/m0/s1
Definition date:	2024-08-03
Last modified:	2025-01-17
Release date:	2025-01-22
Identifier:	(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

UYI

UYI
Name:	2-azanyl-N-[(2R)-1-[(3R)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
Formula:	C31 H42 N6 O3
SMILES:	CN(C)N(C)C(=O)[C]1(CCCN(C1)C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4
InChi:	InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
Definition date:	2023-06-27
Last modified:	2025-01-17
Release date:	2025-01-22
Identifier:	2-azanyl-~{N}-[(2~{R})-1-[(3~{R})-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide

HEC

HEC
Name:	HEME C
Formula:	C34 H34 Fe N4 O4
SMILES:	O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	1999-07-08
Last modified:	2025-01-13
Identifier:	{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron

A1LWQ

A1LWQ
Name:	3-(4-aminophenyl)-2-oxidanylidene-propanoic acid
Formula:	C9 H9 N O3
SMILES:	Nc1ccc(CC(=O)C(O)=O)cc1
InChi:	InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)
Definition date:	2024-01-16
Last modified:	2025-01-10
Release date:	2025-01-15
Identifier:	3-(4-aminophenyl)-2-oxidanylidene-propanoic acid

<1 2 3 4 5 678 9 10 11 12 13 14 15 16 >

238582

数据于2025-07-09公开中

PDB statistics

PDBj update info

Contact PDBj

numon