Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 7222 件 BIRD

X71

X71
表記:	tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C32 H41 N3 O3 S
SMILES:	C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3
InChi:	InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X74

X74
表記:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:	C35 H41 N3 O3 S
SMILES:	CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc2ccccc2)Cc3cccc4c3cccc4)=O)(C)C
InChi:	InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

X7D

X7D
表記:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:	C35 H41 N3 O3 S
SMILES:	CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC(C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C
InChi:	InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

X7J

X7J
表記:	tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cnccc2)=O)Cc3ccccc3
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X7M

X7M
表記:	tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(C(C(=O)NCCCc1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3ccccc3
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m0/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X7P

X7P
表記:	tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:	C31 H39 N3 O3 S
SMILES:	C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
InChi:	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1
定義日:	2020-12-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

ONT

ONT
表記:	(2~{S})-1-(2-methoxyethoxy)propan-2-amine
組成式:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m0/s1
別名:	Jeffamine
定義日:	2020-03-23
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	(2~{S})-1-(2-methoxyethoxy)propan-2-amine

ONW

ONW
表記:	(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
組成式:	C9 H21 N O3
SMILES:	COCCOC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
別名:	Jeffamine
定義日:	2020-03-23
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine

PXQ

PXQ
表記:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
組成式:	C33 H42 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,19-20,34-35H,7-12,14-15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b26-13-/t19-,20-/m1/s1
定義日:	2020-05-01
最終更新日:	2021-01-15
公開日:	2021-01-20
識別子（ID）:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

WOY

WOY
表記:	6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
組成式:	C6 H7 N3
SMILES:	n2c1NCCc1cnc2
InChi:	InChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h3-4H,1-2H2,(H,7,8,9)
定義日:	2020-11-02
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

WRV

WRV
表記:	N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
組成式:	C11 H15 F N2 O2
SMILES:	N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
InChi:	InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea

WSY

WSY
表記:	3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
組成式:	C7 H11 N3 O2
SMILES:	n1(CCC(=O)O)c(C)nc(n1)C
InChi:	InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid

S6Z

S6Z
表記:	oxadiazon
組成式:	C15 H18 Cl2 N2 O3
SMILES:	CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
InChi:	InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
別名:	3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one

VZP

VZP
表記:	N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
組成式:	C9 H18 N2 O3 S
SMILES:	N(C1CCS(C1)(=O)=O)(C(=O)NC(C)C)C
InChi:	InChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)/t8-/m1/s1
定義日:	2020-09-24
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea

W0P

W0P
表記:	(2R)-2-(2-fluorophenoxy)propanoic acid
組成式:	C9 H9 F O3
SMILES:	c1cc(c(cc1)F)OC(C(=O)O)C
InChi:	InChI=1S/C9H9FO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/t6-/m1/s1
定義日:	2020-09-24
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	(2R)-2-(2-fluorophenoxy)propanoic acid

W0V

W0V
表記:	N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
組成式:	C12 H15 N3 O
SMILES:	n1c(CNC(=O)C(C)C)nc2c1cccc2
InChi:	InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
定義日:	2020-09-24
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide

W21

W21
表記:	N-(cyclopentanecarbonyl)-L-alanine
組成式:	C9 H15 N O3
SMILES:	C1CCCC1C(NC(C(=O)O)C)=O
InChi:	InChI=1S/C9H15NO3/c1-6(9(12)13)10-8(11)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
定義日:	2020-09-24
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(cyclopentanecarbonyl)-L-alanine

T2K

T2K
表記:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
組成式:	C18 H13 Cl2 N O3
SMILES:	OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3
InChi:	InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
定義日:	2020-12-13
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

GZ9

GZ9
表記:	(2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:	C30 H41 N3 O5
SMILES:	Cc1nc(NC(=O)NC2CCCCC2)c(C)c([CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
InChi:	InChI=1S/C30H41N3O5/c1-17-21-13-10-16-37-23(21)15-14-22(17)25-19(3)31-27(33-29(36)32-20-11-8-7-9-12-20)18(2)24(25)26(28(34)35)38-30(4,5)6/h14-15,20,26H,7-13,16H2,1-6H3,(H,34,35)(H2,31,32,33,36)/t26-/m0/s1
定義日:	2020-10-09
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	(2~{S})-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

H4L

H4L
表記:	3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
組成式:	C20 H21 N3 O3
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
InChi:	InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

OJB

OJB
表記:	5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide
組成式:	C19 H35 N3 O8
SMILES:	CCC(=O)NCCCNC(=O)CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:	InChI=1S/C19H35N3O8/c1-3-14(25)20-8-6-9-21-15(26)7-4-5-10-29-19-16(22-12(2)24)18(28)17(27)13(11-23)30-19/h13,16-19,23,27-28H,3-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)/t13-,16-,17+,18-,19-/m1/s1
定義日:	2020-03-13
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide

Q39

Q39
表記:	1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
組成式:	C17 H21 N3 O2 S2
SMILES:	Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
InChi:	InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)
定義日:	2020-08-14
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide

VLS

VLS
表記:	N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
組成式:	C6 H13 N O5
SMILES:	C(CNC(CO)(CO)CO)(O)=O
InChi:	InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
定義日:	2020-08-27
最終更新日:	2021-01-01
公開日:	2021-01-06
識別子（ID）:	N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine

ENR

ENR
表記:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
組成式:	C27 H30 N2 O4 S
SMILES:	CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
InChi:	InChI=1S/C27H30N2O4S/c1-5-29-25-13-9-20(15-23(25)24-16-21(33-18(3)4)10-14-26(24)29)27(30)28-17-19-7-11-22(12-8-19)34(31,32)6-2/h7-16,18H,5-6,17H2,1-4H3,(H,28,30)
定義日:	2020-01-17
最終更新日:	2021-01-01
公開日:	2021-01-06
識別子（ID）:	9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide

F4F

F4F
表記:	(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
組成式:	C15 H22 O5
SMILES:	CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
InChi:	InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1
定義日:	2020-03-23
最終更新日:	2020-12-25
公開日:	2020-12-30
識別子（ID）:	(5~{a}~{S},6~{R},9~{S},9~{a}~{S})-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid

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